MMsINC Database Search


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MMsINC code: MMs01280563

Type: Neutral
Formula: C₁₃H₁₅BrN₂O₄

SMILES:

Brc1cc(cnc1)C(OCC(=O)NCC1OCCC1)=O

InChI:

InChI=1/C13H15BrN2O4/c14-10-4-9(5-15-6-10)13(18)20-8-12(17)16-7-11-2-1-3-19-11/h4-6,11H,1-3,7-8H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4103 kcal/mol

Physical Properties
Molecular Weight: 343.177 g/mol	logS: -2.46645	SlogP: 1.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0178425	Sterimol/B1: 2.84563	Sterimol/B2: 2.89152	Sterimol/B3: 3.23885
Sterimol/B4: 4.58577	Sterimol/L: 19.3798

Surface and Volume Properties
Accessible surface: 556.056	Positive charged surface: 356.058	Negative charged surface: 199.998	Volume: 275.125
Hydrophobic surface: 443.058	Hydrophilic surface: 112.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.